1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide

C27H19F3N4O4S — CID 10280883

IUPAC1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3ccc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4c32)cc1
InChIInChI=1S/C27H19F3N4O4S/c1-39(37,38)18-11-9-17(10-12-18)34-24-20(23(33-34)25(31)35)13-7-15-6-8-16(14-21(15)24)32-26(36)19-4-2-3-5-22(19)27(28,29)30/h2-14H,1H3,(H2,31,35)(H,32,36)
InChIKeyVYYTWHWXHOFAFM-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.95
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide

1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide (PubChem CID 10280883) has the molecular formula C27H19F3N4O4S and a molecular weight of 552.53 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide
PubChem CID10280883
Molecular FormulaC27H19F3N4O4S
Molecular Weight552.53 g/mol
Exact Mass552.11
IUPAC Name1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3ccc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4c32)cc1
InChIInChI=1S/C27H19F3N4O4S/c1-39(37,38)18-11-9-17(10-12-18)34-24-20(23(33-34)25(31)35)13-7-15-6-8-16(14-21(15)24)32-26(36)19-4-2-3-5-22(19)27(28,29)30/h2-14H,1H3,(H2,31,35)(H,32,36)
InChIKeyVYYTWHWXHOFAFM-UHFFFAOYSA-N
XLogP4.95
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide (CID 10280883) is 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide is CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3ccc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4c32)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide?
The InChIKey is VYYTWHWXHOFAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O4S/c1-39(37,38)18-11-9-17(10-12-18)34-24-20(23(33-34)25(31)35)13-7-15-6-8-16(14-21(15)24)32-26(36)19-4-2-3-5-22(19)27(28,29)30/h2-14H,1H3,(H2,31,35)(H,32,36).
What are the key properties of 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide?
1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10280883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).